[Wien] mixer error

[Peter Blaha]

Your problem seems to be located in scfana.f

       OPEN (7,FILE=fninc1,STATUS='unknown',FORM='formatted',ERR=920)
       DO  JATOM=1,NAT
        READ(7,*,end=32) NORB(JATOM)

it tries to open the file c.incup and gets an error there. 
However, I'm not quite sure why there is an error. It should open this 
file with status "unknown", i.e. it is NOT necessary that the file exists 
(it is in fact only used for spinpolarized core holes). I'd call this an 
compiler error.

Try using    UNKNOWN   instead of   unknown  .

Check your f90 compiler errors what iostat=31 code means.
>   I/O Error code  31

PS: Your struct file has    ATOM   1; but for a "noncubic" site, this 
should be                   ATOM  -1   !!!! 


> ** Co_HCP.struct
> C_HCP
> H   LATTICE,NONEQUIV.ATOMS:  1194_P63/mmc
> MODE OF CALC=     unit=bohr
>    4.737700  4.737700  7.688500 90.000000 90.000000120.000000
> ATOM   1: X=0.33333333 Y=0.66666667 Z=0.25000000
>            MULT= 2          ISPLIT= 8
> ATOM   1:X= 0.66666667 Y=0.33333333 Z=0.75000000
> Co         NPT=  781  R0=0.00010000 RMT=    2.0000   Z: 27.0
> LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
>                       0.0000000 0.0000000 0.0000000
>                       0.0000000 0.0000000 0.0000000
> 
> 

> in scfana.f file, added a field 'IOSTAT=IOTEST' in each of the three 
> OPEN(7,...) statment and 
> 
> after 
> 
>  920 INFO = 2
> !
> !        file FNAME couldn't be opened
> !
> 
>  added
>     
> write(*,*)'I/O Error code ',IOTEST
> 
> I get additional lines in the Co_HCP.outputm:
> 
>   Got  6 Co_HCP.outputm
>   Got  7 Co_HCP.inc
>   Got  10 Co_HCP.clmup_old
>   Got  60 Co_HCP.clmdn_old
>   Got  17 Co_HCP.clmvalup
>   Got  18 Co_HCP.clmscup
>   Got  19 Co_HCP.clmcorup
>   Got  20 Co_HCP.struct
>   Got  21 Co_HCP.scfm
>   Got  22 Co_HCP.scf
>   Got  31 Co_HCP.broyd1
>   Got  32 Co_HCP.broyd2
>   Got  47 Co_HCP.clmvaldn
>   Got  48 Co_HCP.clmscdn
>   Got  49 Co_HCP.clmcordn
>   Got  51 Co_HCP.clmup
>   Got  52 Co_HCP.clmdn
>   Got  11 Co_HCP.clmsum
>   Got  71 Co_HCP.dmatup
>   Got  72 Co_HCP.dmatdn
>   Got  73 Co_HCP.dmatud
>   Got  74 Co_HCP.dmatup_old
>   Got  75 Co_HCP.dmatdn_old
>   Got  76 Co_HCP.dmatud_old
>   filename of case.inc: Co_HCP.incup
> 
> without the above modifications Co_HCP.outputm has only one line
> 
> filename of case.inc: Co_HCP.incup
> 
> Seems it is trying to read Co_HCP.incup which is not there. The
> initialization step produced only
> 
>  Co_HCP.inc      Co_HCP.inc_st
> 
>  and no incup or incdn.
> 
> 
> I want to make sure if there is a bug in the setting of spin-polarized 
> calculation setting in the latest release or it is compiler error.
> 
> Sahu
> 
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> Wien at zeus.theochem.tuwien.ac.at
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> 


                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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